INDAPAMIDE_R_3

Title:	INDAPAMIDE_R_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285604
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H17ClN3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
INDAPAMIDE_R_3
Cl	4.726447	-0.173782	2.085911
S	4.290566	0.592170	-0.985082
O	-0.695419	-0.574359	-1.735057
O	3.646043	0.897446	-2.370023
O	5.035084	1.694144	-0.514335
N	-3.060717	-0.567336	-0.292907
N	-1.800686	-0.550607	0.256649
N	5.188009	-0.684078	-1.225017
C	-3.835718	-1.809247	-0.080694
C	-5.275744	-1.343200	-0.343857
C	-5.223095	0.116167	0.023476
C	-3.893458	0.522228	0.035155
C	-6.218858	1.029480	0.293955
C	-3.524664	1.821914	0.320018
C	-5.869738	2.346794	0.586893
C	-4.539489	2.734125	0.599435
C	-0.696981	-0.528267	-0.528518
C	0.623209	-0.445027	0.211458
C	1.701504	-0.045582	-0.560136
C	2.966783	0.048699	0.003258
C	0.837996	-0.770147	1.543895
C	3.182165	-0.269448	1.355712
C	2.101616	-0.683714	2.110986
H	-6.002339	-1.915624	0.230158
H	-5.518111	-1.459682	-1.404036
H	-1.729393	-0.354195	1.246197
H	-7.259279	0.728683	0.287974
H	-2.486532	2.129948	0.315646
H	-6.642237	3.070935	0.808368
H	-4.282471	3.760308	0.828345
H	1.514706	0.157812	-1.605642
H	0.026101	-1.124596	2.166118
H	2.257249	-0.943784	3.148771
H	4.745105	-1.566280	-1.436663
H	6.120827	-0.524134	-1.581769
H	3.409163	1.831856	-2.470895
C	-3.347035	-2.941972	-0.955561
H	-2.310088	-3.196538	-0.731384
H	-3.951465	-3.834273	-0.790846
H	-3.408044	-2.662303	-2.006962
H	-3.747676	-2.089958	0.980295

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.710891
S2	C20	1.739131
S2	N8	1.578538
S2	O4	1.557776
S2	O5	1.410765
O3	C17	1.207420
O4	H36	0.969231
N6	C9	1.479190
N6	C12	1.410047
N6	N7	1.374762
N7	C17	1.354677
N7	H26	1.011368
N8	H35	1.011436
N8	H34	1.009573
C9	C10	1.536271
C9	C37	1.512372
C9	H41	1.101021
C10	C11	1.505808
C10	H25	1.093750
C10	H24	1.088624
C11	C12	1.390308
C11	C13	1.377985
C12	C14	1.380703
C13	C15	1.393920
C13	H27	1.083047
C14	C16	1.392865
C14	H28	1.082877
C15	C16	1.385549
C15	H29	1.081751
C16	H30	1.082363
C17	C18	1.515716
C18	C21	1.388245
C18	C19	1.384787
C19	C20	1.388248
C19	H31	1.081363
C20	C22	1.405965
C21	C23	1.387731
C21	H32	1.082575
C22	C23	1.381898
C23	H33	1.081136
C37	H38	1.091017
C37	H39	1.090260
C37	H40	1.089670

Total SCF energy

	Value	Units
Total Energy	-1868.07396730	Eh
Nuclear Repulsion	2338.94433869	Eh
Electronic Energy	-4207.01830599	Eh
One Electron Energy	-7185.89290029	Eh
Two Electron Energy	2978.87459430	Eh
Potential Energy	-3730.50980333	Eh
Kinetic Energy	1862.43583603	Eh
Virial Ratio	2.00302729
Dispersion correction	-0.020549191	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-35.21935	39.73992	4.52057
y	-7.62853	6.88403	-0.74450
z	-4.90580	4.75511	-0.15069
μ [Debye]			11.65147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1868.0739673	Eh
Final Single Point Energy	-1868.09455362
Nuclear Repulsion	2338.94433869	Eh
Zero point vibrational energy	0.31994321	Eh
Dispersion correction	-0.020549191	Eh


Total enthalpy	-1867.75135842	Eh
Final Gibbs free energy	-1867.82370779	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License